Mrv0541 02241208022D
44 48 0 0 0 0 999 V2000
1.0718 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 -5.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 -3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 -5.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 -3.9188 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-3.2155 -3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 5.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 30 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 28 2 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 33 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
41 44 1 0 0 0 0
42 43 2 0 0 0 0
M CHG 1 32 1
M END
> <DATABASE_ID>
FDB017204
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1
> <INCHI_KEY>
DHTPVCYNNWQRMN-UHFFFAOYSA-O
> <FORMULA>
C30H27O14
> <MOLECULAR_WEIGHT>
611.527
> <EXACT_MASS>
611.140080572
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
59.03901845807036
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
3.08
> <JCHEM_LOGP>
3.5162999999999993
> <ALOGPS_LOGS>
-3.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.290540311325717
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.366206630280113
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678969695794679
> <JCHEM_POLAR_SURFACE_AREA>
239.96999999999997
> <JCHEM_REFRACTIVITY>
159.78699999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017204
> <GENERIC_NAME>
Delphinidin 3-(6-p-coumaroylglucoside)
$$$$